2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one
CC1C(=O)CC2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C
InChI=1S/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3
MFAYXOLUJJXHCN-UHFFFAOYSA-N
CSID:433466, http://www.chemspider.com/Chemical-Structure.433466.html (accessed 18:22, Dec 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.21 (Adapted Stein & Brown method) Melting Pt (deg C): 147.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-006 (Modified Grain method) Subcooled liquid VP: 5.35E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.653 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.499E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -6.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8277 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6071 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7328 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3329 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6338 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00713 Pa (5.35E-005 mm Hg) Log Koa (Koawin est ): 10.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000421 Octanol/air (Koa) model: 0.00448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0325 Octanol/air (Koa) model: 0.264 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9010 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.127 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.2 Log Koc: 2.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.382 (BCF = 240.9) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.797E+004 hours (3249 days) Half-Life from Model Lake : 8.508E+005 hours (3.545E+004 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0111 2.1 1000 Water 5.33 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 2.29 3.89e+004 0 Persistence Time: 5.73e+003 hr
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